CID 75528942

Compound np-020050

Structural Information

Molecular Formula
C15H20N2O5
SMILES
CC(=O)NC(CCC(=O)O)C(=O)NCCC1=CC=C(C=C1)O
InChI
InChI=1S/C15H20N2O5/c1-10(18)17-13(6-7-14(20)21)15(22)16-9-8-11-2-4-12(19)5-3-11/h2-5,13,19H,6-9H2,1H3,(H,16,22)(H,17,18)(H,20,21)
InChIKey
QKTVHZCBVNESSR-UHFFFAOYSA-N
Compound name
4-acetamido-5-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

308.1372 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.144476 172.1
[M+Na]+ 331.126418 174.6
[M-H]- 307.129924 172.2
[M+NH4]+ 326.171023 184.2
[M+K]+ 347.100358 172.9
[M+H-H2O]+ 291.134460 164.5
[M+HCOO]- 353.135401 191.2
[M+CH3COO]- 367.151051 206.1
[M+Na-2H]- 329.111866 171.2
[M]+ 308.13665142 171.5
[M]- 308.13774858 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.